7-methoxy-2,2-dimethylchromene-4-carbaldehyde

C13H14O3 — CID 11042200

IUPAC7-methoxy-2,2-dimethylchromene-4-carbaldehyde
SMILESCOc1ccc2c(c1)OC(C)(C)C=C2C=O
InChIInChI=1S/C13H14O3/c1-13(2)7-9(8-14)11-5-4-10(15-3)6-12(11)16-13/h4-8H,1-3H3
InChIKeyQYHPBLVERHPNGE-UHFFFAOYSA-N
MW218.25 g/mol
LogP2.45
Rot. Bonds2

About 7-methoxy-2,2-dimethylchromene-4-carbaldehyde

7-methoxy-2,2-dimethylchromene-4-carbaldehyde (PubChem CID 11042200) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is 7-methoxy-2,2-dimethylchromene-4-carbaldehyde.

Molecular Properties

Compound Name7-methoxy-2,2-dimethylchromene-4-carbaldehyde
PubChem CID11042200
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name7-methoxy-2,2-dimethylchromene-4-carbaldehyde
SMILESCOc1ccc2c(c1)OC(C)(C)C=C2C=O
InChIInChI=1S/C13H14O3/c1-13(2)7-9(8-14)11-5-4-10(15-3)6-12(11)16-13/h4-8H,1-3H3
InChIKeyQYHPBLVERHPNGE-UHFFFAOYSA-N
XLogP2.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 7-methoxy-2,2-dimethylchromene-4-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-2,2-dimethylchromene-4-carbaldehyde?
The IUPAC name of 7-methoxy-2,2-dimethylchromene-4-carbaldehyde (CID 11042200) is 7-methoxy-2,2-dimethylchromene-4-carbaldehyde.
What is the SMILES notation for 7-methoxy-2,2-dimethylchromene-4-carbaldehyde?
The canonical SMILES for 7-methoxy-2,2-dimethylchromene-4-carbaldehyde is COc1ccc2c(c1)OC(C)(C)C=C2C=O.
What is the InChIKey of 7-methoxy-2,2-dimethylchromene-4-carbaldehyde?
The InChIKey is QYHPBLVERHPNGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c1-13(2)7-9(8-14)11-5-4-10(15-3)6-12(11)16-13/h4-8H,1-3H3.
What are the key properties of 7-methoxy-2,2-dimethylchromene-4-carbaldehyde?
7-methoxy-2,2-dimethylchromene-4-carbaldehyde has a molecular weight of 218.25 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-2,2-dimethylchromene-4-carbaldehyde is sourced from PubChem (CID 11042200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).